5-(ベンジルオキシ)-2-(ヒドロキシメチル)ピリジン-4(1H)-オン

5-(Benzyloxy)-2-(hydroxymethyl)-1,4-dihydropyridin-4-one

HCID 2801564CAS 59281-14-0

部分構造検索類似構造を探す

基本情報

標準SMILES: O=c1cc(CO)[nH]cc1OCc1ccccc1
InChIKey: IWJLZADTSIIYBX-UHFFFAOYSA-N
分子式: C13H13NO3
平均分子量: 231.25 g/mol
単同位体質量: 231.08954328

概要

5-(benzyloxy)-2-(hydroxymethyl)-1,4-dihydropyridin-4-one is an aromatic ether.

名称と識別子

優先名称: 5-(Benzyloxy)-2-(hydroxymethyl)-1,4-dihydropyridin-4-one
IUPAC: 2-(hydroxymethyl)-5-phenylmethoxy-1H-pyridin-4-one
現地名: 5-(ベンジルオキシ)-2-(ヒドロキシメチル)ピリジン-4(1H)-オン
英語名: 5-(benzyloxy)-2-(hydroxyMethyl)pyridin-4-ol
分子式: C13H13NO3
分子量: 231.25

名称と別名

59281-14-05-(benzyloxy)-2-(hydroxymethyl)-1,4-dihydropyridin-4-oneRefChem:530773830-279-1165948-37-85-(benzyloxy)-2-(hydroxymethyl)pyridin-4(1H)-one5-(Benzyloxy)-2-(hydroxymethyl)pyridin-4-ol5-(benzyloxy)-2-(hydroxymethyl)-4-pyridinol2-(hydroxymethyl)-5-phenylmethoxy-1H-pyridin-4-oneMFCD00100501MFCD12922670Oprea1_250791

名称をさらに表示

5-(ベンジルオキシ)-2-(ヒドロキシメチル)ピリジン-4(1H)-オン2-(hydroxymethyl)-5-[(phenylmethyl)oxy]-4-oxo-1,4-dihydropyridine5-benzyloxy-4-hydroxy-2-hydroxymethylpyridine

SCHEMBL711202-(hydroxymethyl)-5-(phenylmethoxy)-4(1H)-PyridinoneMLS0008498094(1H)-Pyridinone, 2-(hydroxymethyl)-5-(phenylmethoxy)-CHEBI:183675CS-01633915-benzyloxy-2-hydroxymethylpyridin-4(1h)-one2-Pyridinemethanol, 4-hydroxy-5-(phenylmethoxy)-

データベース識別子

CAS: 59281-14-0
PubChem CID: 2801564
DTXSID: DTXSID701380377
ChEMBL: CHEMBL1547951
ChEBI: CHEBI:183675
EC Number: 830-279-1

物性

構造計算による物性

XLogP: 0.9
極性表面積: 58.6 Å²
水素結合供与体数: 2
水素結合受容体数: 4
回転可能結合数: 4
重原子数: 17
形式電荷: 0
複雑度: 341

実験および物理化学的性質

Solubility34.4 [ug/mL] (The mean of the results at pH 7.4)

物理化学的性質

沸点: 463.4 · 463.4±45.0 °C(Predicted)
比重(密度): 1.27 · 1.27±0.1 g/cm3(Predicted)
貯蔵温度: Sealed in dry,Room Temperature
酸解離定数(Pka): 9.92 · 9.92±0.69(Predicted)

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.